1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide

C21H18FN5O — CID 42124078

IUPAC1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C21H18FN5O/c1-26(12-16-7-4-6-15-11-23-10-9-18(15)16)21(28)20-14-27(25-24-20)13-17-5-2-3-8-19(17)22/h2-11,14H,12-13H2,1H3
InChIKeyWALROFJTCNHACA-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.29
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 42124078) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID42124078
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C21H18FN5O/c1-26(12-16-7-4-6-15-11-23-10-9-18(15)16)21(28)20-14-27(25-24-20)13-17-5-2-3-8-19(17)22/h2-11,14H,12-13H2,1H3
InChIKeyWALROFJTCNHACA-UHFFFAOYSA-N
XLogP3.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Phenyl-3-(Quinolin-6-Ylmethyl)-3,5,6,7-Tetrahydro-4h-[1,2,3]triazolo[4,5-C]pyridin-4-One
CID 44512602
1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 650396
N-[2-(4-Fluorophenyl)-2-methylpropyl]quinoxaline-2-carboxamide
CID 44438579
[2-[6-(3-Fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 56663554
[2-[4-Methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 56663555
N-[2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]quinoxaline-2-carboxamide
CID 86288474
N-(7-fluoroquinolin-3-yl)-2H-triazole-4-carboxamide
CID 122185526

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide (CID 42124078) is 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide is CN(Cc1cccc2cnccc12)C(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is WALROFJTCNHACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-26(12-16-7-4-6-15-11-23-10-9-18(15)16)21(28)20-14-27(25-24-20)13-17-5-2-3-8-19(17)22/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 42124078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).